# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 23:27:04 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: tetraphenylphosphonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 119  119  'tetraphenylphosphonium   '  ligand  45  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_119
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 119  P    P  P     1   0.946  -0.0197   0.0114   0.0102
 119  C1A  C  CR6   0  -0.191   1.2261   1.2580  -0.3311
 119  C2A  C  CR16  0  -0.265   2.4186   1.2281   0.3953
 119  C3A  C  CR16  0  -0.215   3.3845   2.1931   0.1652
 119  C4A  C  CR16  0  -0.220   3.1676   3.1801  -0.7889
 119  C5A  C  CR16  0  -0.214   1.9853   3.2043  -1.5150
 119  C6A  C  CR16  0  -0.262   1.0100   2.2438  -1.2903
 119  C1C  C  CR6   0  -0.196  -1.2479  -0.0188  -1.2980
 119  C6C  C  CR16  0  -0.280  -1.2390  -1.0210  -2.2644
 119  C5C  C  CR16  0  -0.229  -2.1860  -1.0012  -3.2778
 119  C4C  C  CR16  0  -0.178  -3.1332   0.0117  -3.3268
 119  C3C  C  CR16  0  -0.144  -3.1426   1.0102  -2.3601
 119  C2C  C  CR16  0  -0.211  -2.2043   0.9976  -1.3418
 119  C1D  C  CR6   0  -0.168   0.8117  -1.5767   0.1171
 119  C6D  C  CR16  0  -0.193   0.4565  -2.5069   1.0903
 119  C5D  C  CR16  0  -0.144   1.0919  -3.7395   1.1222
 119  C4D  C  CR16  0  -0.193   2.0739  -4.0424   0.1897
 119  C3D  C  CR16  0  -0.231   2.4295  -3.1124  -0.7797
 119  C2D  C  CR16  0  -0.269   1.8037  -1.8776  -0.8185
 119  C6B  C  CR16  0  -0.256  -0.3240   1.2583   2.4785
 119  C5B  C  CR16  0  -0.211  -0.9869   1.4863   3.6754
 119  C4B  C  CR16  0  -0.225  -2.1832   0.8366   3.9445
 119  C3B  C  CR16  0  -0.218  -2.7279  -0.0417   3.0155
 119  C2B  C  CR16  0  -0.245  -2.0758  -0.2741   1.8161
 119  C1B  C  CR6   0  -0.169  -0.8681   0.3743   1.5503
 119  H2A  H  HCR6  0   0.283   2.6008   0.4564   1.1332
 119  H3A  H  HCR6  0   0.252   4.3081   2.1707   0.7270
 119  H4A  H  HCR6  0   0.253   3.9272   3.9286  -0.9709
 119  H5A  H  HCR6  0   0.256   1.8210   3.9675  -2.2632
 119  H6A  H  HCR6  0   0.304   0.0989   2.2646  -1.8730
 119  H6C  H  HCR6  0   0.265  -0.5098  -1.8195  -2.2349
 119  H5C  H  HCR6  0   0.246  -2.1827  -1.7817  -4.0260
 119  H4C  H  HCR6  0   0.264  -3.8706   0.0219  -4.1182
 119  H3C  H  HCR6  0   0.257  -3.8831   1.7973  -2.3954
 119  H2C  H  HCR6  0   0.260  -2.2263   1.7760  -0.5891
 119  H6D  H  HCR6  0   0.253  -0.3012  -2.2847   1.8297
 119  H5D  H  HCR6  0   0.262   0.8191  -4.4610   1.8801
 119  H4D  H  HCR6  0   0.243   2.5672  -5.0048   0.2196
 119  H3D  H  HCR6  0   0.236   3.1970  -3.3448  -1.5052
 119  H2D  H  HCR6  0   0.250   2.0950  -1.1583  -1.5738
 119  H5B  H  HCR6  0   0.248  -0.5663   2.1757   4.3945
 119  H4B  H  HCR6  0   0.249  -2.6964   1.0180   4.8795
 119  H3B  H  HCR6  0   0.252  -3.6635  -0.5426   3.2227
 119  H2B  H  HCR6  0   0.283  -2.5144  -0.9537   1.0955
 119  H6B  H  HCR6  0   0.265   0.6041   1.7768   2.2790

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 119  P    C1A  single    1.795  0.020  1.795
 119  P    C1C  single    1.795  0.020  1.795
 119  P    C1D  single    1.796  0.020  1.796
 119  P    C1B  single    1.795  0.020  1.795
 119  C1A  C2A  aromatic  1.397  0.020  1.397
 119  C1A  C6A  aromatic  1.392  0.020  1.392
 119  C2A  C3A  aromatic  1.385  0.020  1.385
 119  C2A  H2A  single    0.930  0.020  1.080
 119  C3A  C4A  aromatic  1.390  0.020  1.390
 119  C3A  H3A  single    0.930  0.020  1.080
 119  C4A  C5A  aromatic  1.388  0.020  1.388
 119  C4A  H4A  single    0.930  0.020  1.080
 119  C5A  C6A  aromatic  1.387  0.020  1.387
 119  C5A  H5A  single    0.930  0.020  1.080
 119  C6A  H6A  single    0.930  0.020  1.080
 119  C1C  C6C  aromatic  1.392  0.020  1.392
 119  C1C  C2C  aromatic  1.396  0.020  1.396
 119  C6C  C5C  aromatic  1.387  0.020  1.387
 119  C6C  H6C  single    0.930  0.020  1.080
 119  C5C  C4C  aromatic  1.388  0.020  1.388
 119  C5C  H5C  single    0.930  0.020  1.080
 119  C4C  C3C  aromatic  1.390  0.020  1.390
 119  C4C  H4C  single    0.930  0.020  1.080
 119  C3C  C2C  aromatic  1.385  0.020  1.385
 119  C3C  H3C  single    0.930  0.020  1.080
 119  C2C  H2C  single    0.930  0.020  1.080
 119  C1D  C6D  aromatic  1.392  0.020  1.392
 119  C1D  C2D  aromatic  1.396  0.020  1.396
 119  C6D  C5D  aromatic  1.387  0.020  1.387
 119  C6D  H6D  single    0.930  0.020  1.080
 119  C5D  C4D  aromatic  1.388  0.020  1.388
 119  C5D  H5D  single    0.930  0.020  1.080
 119  C4D  C3D  aromatic  1.390  0.020  1.390
 119  C4D  H4D  single    0.930  0.020  1.080
 119  C3D  C2D  aromatic  1.385  0.020  1.385
 119  C3D  H3D  single    0.930  0.020  1.080
 119  C2D  H2D  single    0.930  0.020  1.080
 119  C6B  C5B  aromatic  1.387  0.020  1.387
 119  C6B  C1B  aromatic  1.393  0.020  1.393
 119  C6B  H6B  single    0.930  0.020  1.080
 119  C5B  C4B  aromatic  1.388  0.020  1.388
 119  C5B  H5B  single    0.930  0.020  1.080
 119  C4B  C3B  aromatic  1.390  0.020  1.390
 119  C4B  H4B  single    0.930  0.020  1.080
 119  C3B  C2B  aromatic  1.385  0.020  1.385
 119  C3B  H3B  single    0.930  0.020  1.080
 119  C2B  C1B  aromatic  1.396  0.020  1.396
 119  C2B  H2B  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 119  C1B  P    C1D  110.27  3.000
 119  C1B  P    C1C  107.78  3.000
 119  C1D  P    C1C  110.21  3.000
 119  C1B  P    C1A  110.53  3.000
 119  C1D  P    C1A  107.70  3.000
 119  C1C  P    C1A  110.37  3.000
 119  C6A  C1A  C2A  120.40  3.000
 119  C6A  C1A  P    120.99  3.000
 119  C2A  C1A  P    118.61  3.000
 119  H2A  C2A  C3A  119.50  3.000
 119  H2A  C2A  C1A  120.87  3.000
 119  C3A  C2A  C1A  119.62  3.000
 119  H3A  C3A  C4A  120.31  3.000
 119  H3A  C3A  C2A  119.68  3.000
 119  C4A  C3A  C2A  120.01  3.000
 119  H4A  C4A  C5A  119.88  3.000
 119  H4A  C4A  C3A  119.82  3.000
 119  C5A  C4A  C3A  120.30  3.000
 119  H5A  C5A  C6A  119.60  3.000
 119  H5A  C5A  C4A  120.25  3.000
 119  C6A  C5A  C4A  120.15  3.000
 119  H6A  C6A  C5A  119.45  3.000
 119  H6A  C6A  C1A  121.03  3.000
 119  C5A  C6A  C1A  119.52  3.000
 119  C2C  C1C  C6C  120.43  3.000
 119  C2C  C1C  P    118.65  3.000
 119  C6C  C1C  P    120.91  3.000
 119  H6C  C6C  C5C  119.38  3.000
 119  H6C  C6C  C1C  121.12  3.000
 119  C5C  C6C  C1C  119.50  3.000
 119  H5C  C5C  C4C  120.31  3.000
 119  H5C  C5C  C6C  119.54  3.000
 119  C4C  C5C  C6C  120.15  3.000
 119  H4C  C4C  C3C  119.84  3.000
 119  H4C  C4C  C5C  119.87  3.000
 119  C3C  C4C  C5C  120.29  3.000
 119  H3C  C3C  C2C  119.65  3.000
 119  H3C  C3C  C4C  120.32  3.000
 119  C2C  C3C  C4C  120.03  3.000
 119  H2C  C2C  C3C  119.39  3.000
 119  H2C  C2C  C1C  121.01  3.000
 119  C3C  C2C  C1C  119.59  3.000
 119  C2D  C1D  C6D  120.37  3.000
 119  C2D  C1D  P    118.66  3.000
 119  C6D  C1D  P    120.95  3.000
 119  H6D  C6D  C5D  119.19  3.000
 119  H6D  C6D  C1D  121.27  3.000
 119  C5D  C6D  C1D  119.53  3.000
 119  H5D  C5D  C4D  120.26  3.000
 119  H5D  C5D  C6D  119.57  3.000
 119  C4D  C5D  C6D  120.17  3.000
 119  H4D  C4D  C3D  119.86  3.000
 119  H4D  C4D  C5D  119.89  3.000
 119  C3D  C4D  C5D  120.25  3.000
 119  H3D  C3D  C2D  119.57  3.000
 119  H3D  C3D  C4D  120.39  3.000
 119  C2D  C3D  C4D  120.04  3.000
 119  H2D  C2D  C3D  119.36  3.000
 119  H2D  C2D  C1D  121.01  3.000
 119  C3D  C2D  C1D  119.63  3.000
 119  H6B  C6B  C1B  121.10  3.000
 119  H6B  C6B  C5B  119.37  3.000
 119  C1B  C6B  C5B  119.53  3.000
 119  H5B  C5B  C4B  120.33  3.000
 119  H5B  C5B  C6B  119.52  3.000
 119  C4B  C5B  C6B  120.15  3.000
 119  H4B  C4B  C3B  119.85  3.000
 119  H4B  C4B  C5B  119.87  3.000
 119  C3B  C4B  C5B  120.28  3.000
 119  H3B  C3B  C2B  119.71  3.000
 119  H3B  C3B  C4B  120.26  3.000
 119  C2B  C3B  C4B  120.03  3.000
 119  H2B  C2B  C1B  120.99  3.000
 119  H2B  C2B  C3B  119.39  3.000
 119  C1B  C2B  C3B  119.61  3.000
 119  C2B  C1B  C6B  120.39  3.000
 119  C2B  C1B  P    118.56  3.000
 119  C6B  C1B  P    121.03  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 119  CONST_01  C4A  C3A  C2A  C1A     0.00   0.0  0
 119  CONST_02  C4A  C5A  C6A  C1A     0.00   0.0  0
 119  CONST_03  C5A  C6A  C1A  C2A     0.00   0.0  0
 119  CONST_04  C5A  C4A  C3A  C2A     0.00   0.0  0
 119  CONST_05  C6A  C1A  C2A  C3A     0.00   0.0  0
 119  CONST_06  C6A  C5A  C4A  C3A     0.00   0.0  0
 119  CONST_07  C4C  C5C  C6C  C1C     0.00   0.0  0
 119  CONST_08  C4C  C3C  C2C  C1C     0.00   0.0  0
 119  CONST_09  C3C  C2C  C1C  C6C     0.00   0.0  0
 119  CONST_10  C3C  C4C  C5C  C6C     0.00   0.0  0
 119  CONST_11  C2C  C1C  C6C  C5C     0.00   0.0  0
 119  CONST_12  C2C  C3C  C4C  C5C     0.00   0.0  0
 119  CONST_13  C4D  C5D  C6D  C1D     0.00   0.0  0
 119  CONST_14  C4D  C3D  C2D  C1D     0.00   0.0  0
 119  CONST_15  C3D  C2D  C1D  C6D     0.00   0.0  0
 119  CONST_16  C3D  C4D  C5D  C6D     0.00   0.0  0
 119  CONST_17  C2D  C1D  C6D  C5D     0.00   0.0  0
 119  CONST_18  C2D  C3D  C4D  C5D     0.00   0.0  0
 119  CONST_19  C3B  C4B  C5B  C6B     0.00   0.0  0
 119  CONST_20  C3B  C2B  C1B  C6B     0.00   0.0  0
 119  CONST_21  C2B  C1B  C6B  C5B     0.00   0.0  0
 119  CONST_22  C2B  C3B  C4B  C5B     0.00   0.0  0
 119  CONST_23  C1B  C6B  C5B  C4B     0.00   0.0  0
 119  CONST_24  C1B  C2B  C3B  C4B     0.00   0.0  0
 119  CONST_25  C3A  C2A  C1A  P     180.00   0.0  0
 119  CONST_26  C5A  C6A  C1A  P     180.00   0.0  0
 119  CONST_27  C5C  C6C  C1C  P     180.00   0.0  0
 119  CONST_28  C3C  C2C  C1C  P     180.00   0.0  0
 119  CONST_29  C5D  C6D  C1D  P     180.00   0.0  0
 119  CONST_30  C3D  C2D  C1D  P     180.00   0.0  0
 119  CONST_31  C5B  C6B  C1B  P     180.00   0.0  0
 119  CONST_32  C3B  C2B  C1B  P     180.00   0.0  0
 119  CONST_33  H3A  C3A  C2A  C1A   180.00   0.0  0
 119  CONST_34  H5A  C5A  C6A  C1A   180.00   0.0  0
 119  CONST_35  H6A  C6A  C1A  C2A   180.00   0.0  0
 119  CONST_36  H4A  C4A  C3A  C2A   180.00   0.0  0
 119  CONST_37  H2A  C2A  C3A  C4A   180.00   0.0  0
 119  CONST_38  H5C  C5C  C6C  C1C   180.00   0.0  0
 119  CONST_39  H3C  C3C  C2C  C1C   180.00   0.0  0
 119  CONST_40  H2C  C2C  C1C  C6C   180.00   0.0  0
 119  CONST_41  H4C  C4C  C5C  C6C   180.00   0.0  0
 119  CONST_42  H6C  C6C  C5C  C4C   180.00   0.0  0
 119  CONST_43  H5D  C5D  C6D  C1D   180.00   0.0  0
 119  CONST_44  H3D  C3D  C2D  C1D   180.00   0.0  0
 119  CONST_45  H2D  C2D  C1D  C6D   180.00   0.0  0
 119  CONST_46  H4D  C4D  C5D  C6D   180.00   0.0  0
 119  CONST_47  H6D  C6D  C5D  C4D   180.00   0.0  0
 119  CONST_48  H4B  C4B  C5B  C6B   180.00   0.0  0
 119  CONST_49  H2B  C2B  C1B  C6B   180.00   0.0  0
 119  CONST_50  H3B  C3B  C4B  C5B   180.00   0.0  0
 119  CONST_51  H6B  C6B  C5B  C4B   180.00   0.0  0
 119  CONST_52  H5B  C5B  C4B  C3B   180.00   0.0  0
 119  Var_01    C6C  C1C  P    C1A   103.27  30.0  2
 119  Var_02    C6D  C1D  P    C1A   139.10  30.0  2
 119  Var_03    C6B  C1B  P    C1A   -17.34  30.0  2
 119  Var_04    C1C  P    C1A  C2A  -165.40  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 119  plan-1  P    0.020
 119  plan-1  C1A  0.020
 119  plan-1  C2A  0.020
 119  plan-1  C3A  0.020
 119  plan-1  C4A  0.020
 119  plan-1  C5A  0.020
 119  plan-1  C6A  0.020
 119  plan-1  H2A  0.020
 119  plan-1  H3A  0.020
 119  plan-1  H4A  0.020
 119  plan-1  H5A  0.020
 119  plan-1  H6A  0.020
 119  plan-2  P    0.020
 119  plan-2  C1C  0.020
 119  plan-2  C6C  0.020
 119  plan-2  C5C  0.020
 119  plan-2  C4C  0.020
 119  plan-2  C3C  0.020
 119  plan-2  C2C  0.020
 119  plan-2  H6C  0.020
 119  plan-2  H5C  0.020
 119  plan-2  H4C  0.020
 119  plan-2  H3C  0.020
 119  plan-2  H2C  0.020
 119  plan-3  P    0.020
 119  plan-3  C1D  0.020
 119  plan-3  C6D  0.020
 119  plan-3  C5D  0.020
 119  plan-3  C4D  0.020
 119  plan-3  C3D  0.020
 119  plan-3  C2D  0.020
 119  plan-3  H6D  0.020
 119  plan-3  H5D  0.020
 119  plan-3  H4D  0.020
 119  plan-3  H3D  0.020
 119  plan-3  H2D  0.020
 119  plan-4  P    0.020
 119  plan-4  C6B  0.020
 119  plan-4  C5B  0.020
 119  plan-4  C4B  0.020
 119  plan-4  C3B  0.020
 119  plan-4  C2B  0.020
 119  plan-4  C1B  0.020
 119  plan-4  H5B  0.020
 119  plan-4  H4B  0.020
 119  plan-4  H3B  0.020
 119  plan-4  H2B  0.020
 119  plan-4  H6B  0.020

